4-(dimethyl-1,2-oxazol-4-yl)-3-[(2-fluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 751309
• 分子式: C14H13FN4O2
• 平均质量: 288.2770232
• 单一同位素质量: 288.1022539
• SMILES: n1(c(n[nH]c1=O)Cc1c(F)cccc1)c1c(onc1C)C
• Canonical SMILES: Fc1ccccc1Cc1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C14H13FN4O2/c1-8-13(9(2)21-18-8)19-12(16-17-14(19)20)7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H,17,20)
• InChIKey: VERUBDHGPIKAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-3-[(2-fluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-5-(2-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.22392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9942083
• LogD (pH = 7.4): 1.9883182
• Log P: 1.9942948
• 摩尔折射率: 73.9614 cm^3
• 极化性: 27.064196 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.03
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3